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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F07%3A00092868%21RIV08-AV0-61388963
rdf:type
n11:Vysledek skos:Concept
dcterms:description
In the past several years the MP2 method has been used extensively in studies of noncovalent interactions within biological systems such as proteins, DNA/RNA, and protein-ligand complexes. In this work we assess the performance that can be expected of this method, when paired with several different medium and extended basis sets, for the accurate computation of binding energies of hydrogen bonded and dispersion bound biologically derived complexes. In the past several years the MP2 method has been used extensively in studies of noncovalent interactions within biological systems such as proteins, DNA/RNA, and protein-ligand complexes. In this work we assess the performance that can be expected of this method, when paired with several different medium and extended basis sets, for the accurate computation of binding energies of hydrogen bonded and dispersion bound biologically derived complexes. V minulých letech bylo MP2 metoda intenzívně užívána pro studie nekovalentních komplexů v biologicky zajímavých systémech jako bílkoviny, DNA/RNA a bílkoviny – ligand komplexy. V této studii určujeme výkonnost MP2 metody za použití několika středních a rozsáhlých bazí AO pro výpočty interakčních energií komplexů s vodíkovou vazbou jakož i patrových komplexů.
dcterms:title
Odhad vhodnosti MP2 metody a několika bazí AO pro výpočty interakčních energií biologicky relevantních komplexů s vodíkovou vazbou Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes
skos:prefLabel
Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes Odhad vhodnosti MP2 metody a několika bazí AO pro výpočty interakčních energií biologicky relevantních komplexů s vodíkovou vazbou
skos:notation
RIV/61388963:_____/07:00092868!RIV08-AV0-61388963
n4:strany
8257;8263
n4:aktivita
n14:Z n14:P
n4:aktivity
P(GA203/05/0009), P(LC512), Z(AV0Z40550506)
n4:cisloPeriodika
33
n4:dodaniDat
n5:2008
n4:domaciTvurceVysledku
Riley, Kevin Eugene n15:2932016
n4:druhVysledku
n16:J
n4:duvernostUdaju
n12:S
n4:entitaPredkladatele
n8:predkladatel
n4:idSjednocenehoVysledku
410880
n4:idVysledku
RIV/61388963:_____/07:00092868
n4:jazykVysledku
n18:eng
n4:klicovaSlova
hydrogen bonded complexes; derived complexes; MP2 method
n4:klicoveSlovo
n9:MP2%20method n9:derived%20complexes n9:hydrogen%20bonded%20complexes
n4:kodStatuVydavatele
US - Spojené státy americké
n4:kontrolniKodProRIV
[6182EDF8A1F1]
n4:nazevZdroje
Journal of Physical Chemistry A
n4:obor
n17:CF
n4:pocetDomacichTvurcuVysledku
2
n4:pocetTvurcuVysledku
2
n4:projekt
n10:LC512 n10:GA203%2F05%2F0009
n4:rokUplatneniVysledku
n5:2007
n4:svazekPeriodika
111
n4:tvurceVysledku
Hobza, Pavel Riley, Kevin Eugene
n4:zamer
n13:AV0Z40550506
s:issn
1089-5639
s:numberOfPages
7